methyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate

C22H25N3O3S — CID 24631892

IUPACmethyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)Cn1c(C)cc(-c2csc(C)n2)c1C)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-14-10-18(20-13-29-16(3)23-20)15(2)25(14)12-21(26)24-19(11-22(27)28-4)17-8-6-5-7-9-17/h5-10,13,19H,11-12H2,1-4H3,(H,24,26)
InChIKeyQBSMCQQYJNCJCA-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.96
Rot. Bonds7

About methyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate

methyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate (PubChem CID 24631892) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is methyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate
PubChem CID24631892
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Namemethyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)Cn1c(C)cc(-c2csc(C)n2)c1C)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-14-10-18(20-13-29-16(3)23-20)15(2)25(14)12-21(26)24-19(11-22(27)28-4)17-8-6-5-7-9-17/h5-10,13,19H,11-12H2,1-4H3,(H,24,26)
InChIKeyQBSMCQQYJNCJCA-UHFFFAOYSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24631881
N-(cyclobutylmethyl)-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetamide
CID 38653658
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 33283365
methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate
CID 24554424
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 24631708
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 24631847
N'-(4-bromophenyl)-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetohydrazide
CID 75402686
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 24686776
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 32543362
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 32543368
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
CID 24631819
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 24631725

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate (CID 24631892) is methyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate is COC(=O)CC(NC(=O)Cn1c(C)cc(-c2csc(C)n2)c1C)c1ccccc1.
What is the InChIKey of methyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is QBSMCQQYJNCJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14-10-18(20-13-29-16(3)23-20)15(2)25(14)12-21(26)24-19(11-22(27)28-4)17-8-6-5-7-9-17/h5-10,13,19H,11-12H2,1-4H3,(H,24,26).
What are the key properties of methyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate?
methyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 411.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 24631892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).